EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	2,3-Butanediol
	Molecular Formula	C4H10O2
	IUPAC Name*	butane-2,3-diol
	SMILES	CC(C(C)O)O
	InChI	InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3
	InChIKey	OWBTYPJTUOEWEK-UHFFFAOYSA-N
	Synonyms	2,3-butanediol; 513-85-9; Butane-2,3-diol; 2,3-butylene glycol; 2,3-Dihydroxybutane; Dimethylethylene glycol; Dimethylene glycol; Pseudobutylene glycol; Sym-dimethylethylene glycol; MFCD00004523; 123513-85-9; CHEBI:62064; DL-2,3-Butanediol; 2,3-Butanediol, (R,R)-(.+/-.)-; 2,3-butanodiol; 34439-75-3; CCRIS 5501; HSDB 1505; EINECS 208-173-6; BRN 0969165; UNII-45427ZB5IJ; MFCD00063648; MFCD00064267; NSC-249246; 2.3-butanediol; (2S,3S)-(+)2,3-Butanediol; 2,3- butanediol; 2,3-butane diol; butane 2,3-diol; 2,3-Butandiol; a 2,3-butanediol; 2d-Pharmalyte(9ci); a butane-2,3-diol; dimethyl ethyleneglycol; 2,3-dihydroxy butane; 2,3-dihydroxy-butane; D-2,3-Butane diol; dimethyl ethylene glycol; levo-butane-2,3-diol; a 2,3-butylene glycol; 2,3-Butanediol (DL); 2,3-Butanediol, 98%; DL-2,3-BUTANDIOL; EC 208-173-6; DSSTox_CID_21321; DSSTox_RID_79687; DSSTox_GSID_41321; 4-01-00-02524 (Beilstein Handbook Reference); 2D-PHARMALYTE (9CI); CHEMBL2312529; DTXSID8041321; 45427ZB5IJ; (2R,3R)-(-)2,3-Butanediol; Tox21_300789; NSC249246; AKOS009031391; SB44226; SB44692; NCGC00248169-01; NCGC00254693-01; CAS-513-85-9; SY047189; SY057405; DB-027533; HY-128387; B0681; CS-0099502; FT-0604653; FT-0605350; FT-0656644; FT-0696715; FT-0720882; S6040; EN300-19321; F14836; 2,3-Butanediol, Vetec(TM) reagent grade, 98%; Q209157; ( inverted exclamation markA)-2,3-Butanediol, 98%; METHYL5-ACETYL-3-ETHYLISOXAZOLE-4-CARBOXYLATE; F0001-1337; Z104473532; 35007-63-7
	CAS	513-85-9
	PubChem CID	262
	ChEMBL ID	CHEMBL2312529

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Alcohols and polyols Direct Parent: 1,2-diols	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	90.12	ALogp:	-0.9
HBD:	2	HBA:	2
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	40.5	Aromatic Rings:	0
Heavy Atoms:	6	QED Weighted:	0.482

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.641	MDCK Permeability:	0.00127527
Pgp-inhibitor:	0	Pgp-substrate:	0.011
Human Intestinal Absorption (HIA):	0.019	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.02

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.386	Plasma Protein Binding (PPB):	9.92%
Volume Distribution (VD):	1.024	Fu:	80.34%

ADMET: Metabolism

CYP1A2-inhibitor:	0.038	CYP1A2-substrate:	0.491
CYP2C19-inhibitor:	0.018	CYP2C19-substrate:	0.758
CYP2C9-inhibitor:	0.005	CYP2C9-substrate:	0.581
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.434
CYP3A4-inhibitor:	0.003	CYP3A4-substrate:	0.186

ADMET: Excretion

Clearance (CL):

5.467

Half-life (T1/2):

0.784

ADMET: Toxicity

hERG Blockers:	0.024	Human Hepatotoxicity (H-HT):	0.045
Drug-inuced Liver Injury (DILI):	0.13	AMES Toxicity:	0.025
Rat Oral Acute Toxicity:	0.026	Maximum Recommended Daily Dose:	0.023
Skin Sensitization:	0.055	Carcinogencity:	0.027
Eye Corrosion:	0.012	Eye Irritation:	0.881
Respiratory Toxicity:	0.019

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC001011		1.000			D08QGD		0.286
ENC000874		0.500			D00ZOF		0.227
ENC000824		0.391			D02OAV		0.217
ENC000147		0.333			D00WUF		0.206
ENC000057		0.333			D0I8FI		0.205
ENC004318		0.333			D02UFG		0.205
ENC000814		0.333			D04EYC		0.184
ENC000010		0.300			D08HUC		0.184
ENC000037		0.300			D09PUL		0.182
ENC000149		0.300			D0Q9YT		0.180

*Note: the compound similarity was calculated by RDKIT.